3-(2,6-dichloropyridin-4-yl)-1-[(pyridin-3-ylmethylidene)amino]urea

• ChemBase编号: 84275
• 分子式: C12H9Cl2N5O
• 平均质量: 310.13876
• 单一同位素质量: 309.01841529
• SMILES: n1c(cc(cc1Cl)NC(=O)N/N=C/c1cccnc1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1cccnc1
• InChI: InChI=1S/C12H9Cl2N5O/c13-10-4-9(5-11(14)18-10)17-12(20)19-16-7-8-2-1-3-15-6-8/h1-7H,(H2,17,18,19,20)
• InChIKey: ACBXYSZXSMYZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dichloropyridin-4-yl)-1-[(pyridin-3-ylmethylidene)amino]urea
• IUPAC传统名: 3-(2,6-dichloropyridin-4-yl)-1-[(pyridin-3-ylmethylidene)amino]urea
• 别名: N1-(2,6-dichloro-4-pyridyl)-2-(3-pyridylmethylidene)hydrazine-1-carboxamide

登记号

• MDL号: MFCD00124999
• PubChem SID: 162071391
• PubChem CID: 9582347

理论计算性质

• Acid pKa: 11.056584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2017286
• LogD (pH = 7.4): 2.229304
• Log P: 2.229758
• 摩尔折射率: 80.1152 cm^3
• 极化性: 28.837254 Å^3
• 极化表面积: 79.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true